methyl 4-(4-chlorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate

C30H23ClN2O3S — CID 4607107

IUPACmethyl 4-(4-chlorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1c(C)c(-c2ccc(C)cc2)nc2ccccc12
InChIInChI=1S/C30H23ClN2O3S/c1-17-8-10-20(11-9-17)27-18(2)25(22-6-4-5-7-24(22)32-27)28(34)33-29-26(30(35)36-3)23(16-37-29)19-12-14-21(31)15-13-19/h4-16H,1-3H3,(H,33,34)
InChIKeyZGCRLWNMRZABGE-UHFFFAOYSA-N
MW527.05 g/mol
LogP7.94
Rot. Bonds5

About methyl 4-(4-chlorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate

methyl 4-(4-chlorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 4607107) has the molecular formula C30H23ClN2O3S and a molecular weight of 527.05 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
PubChem CID4607107
Molecular FormulaC30H23ClN2O3S
Molecular Weight527.05 g/mol
Exact Mass526.11
IUPAC Namemethyl 4-(4-chlorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1c(C)c(-c2ccc(C)cc2)nc2ccccc12
InChIInChI=1S/C30H23ClN2O3S/c1-17-8-10-20(11-9-17)27-18(2)25(22-6-4-5-7-24(22)32-27)28(34)33-29-26(30(35)36-3)23(16-37-29)19-12-14-21(31)15-13-19/h4-16H,1-3H3,(H,33,34)
InChIKeyZGCRLWNMRZABGE-UHFFFAOYSA-N
XLogP7.94
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.05
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze methyl 4-(4-chlorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-fluorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4199856
methyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3569669
2-(4-chlorophenyl)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 5142369
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3318872
methyl 4-(4-methylphenyl)-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4167519
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 3576372
2-(4-chlorophenyl)-3-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 4052157
2-(4-chlorophenyl)-N-[4-[4-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]-3-methylquinoline-4-carboxamide
CID 3533143
methyl 5-(dimethylcarbamoyl)-2-[[2-(4-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 3582535
2-(4-chlorophenyl)-N-[2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]ethyl]-3-methylquinoline-4-carboxamide
CID 4160455

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate (CID 4607107) is methyl 4-(4-chlorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1c(C)c(-c2ccc(C)cc2)nc2ccccc12.
What is the InChIKey of methyl 4-(4-chlorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is ZGCRLWNMRZABGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN2O3S/c1-17-8-10-20(11-9-17)27-18(2)25(22-6-4-5-7-24(22)32-27)28(34)33-29-26(30(35)36-3)23(16-37-29)19-12-14-21(31)15-13-19/h4-16H,1-3H3,(H,33,34).
What are the key properties of methyl 4-(4-chlorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
methyl 4-(4-chlorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 527.05 g/mol, XLogP of 7.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 4607107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).